Crystallography Open Database

Information card for entry 7057346

Preview

Coordinates	7057346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H9 F4 I2 N
Calculated formula	C13 H9 F4 I2 N
Title of publication	Comparison of isomericmeta- andpara-diiodotetrafluorobenzene as halogen bond donors in crystal engineering
Authors of publication	Bedeković, Nikola; Stilinović, Vladimir; Friščić, Tomislav; Cinčić, Dominik
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	13
Pages of publication	10584
a	8.9694 ± 0.0009 Å
b	9.0988 ± 0.0007 Å
c	9.4933 ± 0.0012 Å
α	86.132 ± 0.008°
β	83.927 ± 0.01°
γ	81.238 ± 0.007°
Cell volume	760.38 ± 0.14 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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